(2S,3R)-3-hydroxy-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanamide

• ChemBase编号: 721869
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C19H23N3O5/c1-11(23)17(18(20)24)21-19(25)16-9-15(27-22-16)10-26-14-7-6-12-4-2-3-5-13(12)8-14/h6-9,11,17,23H,2-5,10H2,1H3,(H2,20,24)(H,21,25)/t11-,17+/m1/s1
• InChIKey: RTDXIDKRJODKPJ-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.225885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.346485
• LogD (pH = 7.4): 1.3464794
• Log P: 1.346485
• 摩尔折射率: 97.9018 cm^3
• 极化性: 37.03212 Å^3
• 极化表面积: 127.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 127.68 Å^2
• 可自由旋转的化学键: 7